(2-oxo-6-pentylpyran-3-yl) hydrogen carbonate

C11H14O5 — CID 57216878

IUPAC(2-oxo-6-pentylpyran-3-yl) hydrogen carbonate
SMILESCCCCCc1ccc(OC(=O)O)c(=O)o1
InChIInChI=1S/C11H14O5/c1-2-3-4-5-8-6-7-9(10(12)15-8)16-11(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyBJGHGCBXUQDDDC-UHFFFAOYSA-N
MW226.23 g/mol
LogP2.43
Rot. Bonds5

About (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate

(2-oxo-6-pentylpyran-3-yl) hydrogen carbonate (PubChem CID 57216878) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(2-oxo-6-pentylpyran-3-yl) hydrogen carbonate
PubChem CID57216878
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2-oxo-6-pentylpyran-3-yl) hydrogen carbonate
SMILESCCCCCc1ccc(OC(=O)O)c(=O)o1
InChIInChI=1S/C11H14O5/c1-2-3-4-5-8-6-7-9(10(12)15-8)16-11(13)14/h6-7H,2-5H2,1H3,(H,13,14)
InChIKeyBJGHGCBXUQDDDC-UHFFFAOYSA-N
XLogP2.43
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-pentylphenyl) hydrogen carbonate
CID 66866102
2-(5-hexylfuran-2-yl)acetic acid
CID 10954815
5-hexylfuran-2-carboxylic acid
CID 86015959
acetic acid;8-(5-hexylfuran-2-yl)octan-1-ol
CID 71319263
5-pentadecylfuran-2-carboxylic acid
CID 177129672
6-hexyl-3-phenylpyran-2-one
CID 102223315
(4-ethyl-2,3-diheptylphenyl) hydrogen carbonate
CID 67178892
(4-iodo-2-octylphenyl) hydrogen carbonate
CID 54572223
bis(5-octadecylfuran-2-yl)iodanium
CID 139729189
(5-tetradecylfuran-2-yl)methanesulfonic acid
CID 155313093
(3-methyl-2-octylphenyl) hydrogen carbonate
CID 67179564
(4-butyl-2,3-dimethylphenyl) hydrogen carbonate
CID 67178499

Frequently Asked Questions

What is the IUPAC name of (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate?
The IUPAC name of (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate (CID 57216878) is (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate.
What is the SMILES notation for (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate?
The canonical SMILES for (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate is CCCCCc1ccc(OC(=O)O)c(=O)o1.
What is the InChIKey of (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate?
The InChIKey is BJGHGCBXUQDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-3-4-5-8-6-7-9(10(12)15-8)16-11(13)14/h6-7H,2-5H2,1H3,(H,13,14).
What are the key properties of (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate?
(2-oxo-6-pentylpyran-3-yl) hydrogen carbonate has a molecular weight of 226.23 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-6-pentylpyran-3-yl) hydrogen carbonate is sourced from PubChem (CID 57216878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).